scholarly journals Peer Review #2 of "Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure (v0.1)"

2020 ◽  
Keyword(s):  
Heart Failure ◽  
Molecular Docking ◽  
Peer Review ◽  
Network Pharmacology ◽  
Integrated Network ◽  
Multiple Components ◽  
Synergistic Mechanism

scholarly journals Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

PeerJ ◽  
2020 ◽  
Vol 8 ◽  
pp. e10107
Author(s):  
Wei Ren ◽  
Zhiqiang Luo ◽  
Fulu Pan ◽  
Jiali Liu ◽  
Qin Sun ◽  
...  
Keyword(s):  
Heart Failure ◽  
Molecular Docking ◽  
Docking Studies ◽  
Network Pharmacology ◽  
Active Components ◽  
Integrated Network ◽  
Multiple Components ◽  
Therapeutic Mechanism ◽  
Synergistic Mechanism ◽  
Leading Compounds

Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating heart failure (HF) since ancient time. However, the active components and the potential anti-HF mechanism of VB remain unclear. In the current study, the major absorbed components and metabolites of VB after oral administration in rats were first collected from literatures. A total of 17 prototypes and 25 metabolites were gathered. Next, a feasible network-based pharmacological approach was developed and employed to explore the therapeutic mechanism of VB on HF based on the collected constituents. In total, 158 main targets were screened out and considered as effective players in ameliorating HF. Then, the VB components–main HF putative targets–main pathways network was established, clarifying the underlying biological process of VB on HF. More importantly, the main hubs were found to be highly enriched in adrenergic signalling in cardio-myocytes. After verified by molecular docking studies, four key targets (ATP1A1, GNAS, MAPK1 and PRKCA) and three potential active leading compounds (bufotalin, cinobufaginol and 19-oxo-bufalin) were identified, which may play critical roles in cardiac muscle contraction. This study demonstrated that the integrated strategy based on network pharmacology and molecular docking was helpful to uncover the synergistic mechanism of multiple constituents in TCM.

Revealing the synergistic mechanism of Shenfu Decoction for anti-heart failure through network pharmacology strategy

2020 ◽  
Vol 18 (7) ◽  
pp. 536-549
Author(s):  
Yan-Wen XU ◽  
Zhen-Dong XU ◽  
Rui AN ◽  
Hai ZHANG ◽  
Xin-Hong WANG
Keyword(s):  
Heart Failure ◽  
Network Pharmacology ◽  
Synergistic Mechanism

scholarly journals Revealing Synergistic Mechanism of Multiple Components in Gandi Capsule for Diabetic Nephropathy Therapeutics by Network Pharmacology

2018 ◽  
Vol 2018 ◽  
pp. 1-11 ◽  
Author(s):  
Jian Zhang ◽  
Qiqiang Zhang ◽  
Xiaofei Chen ◽  
Yan Liu ◽  
Jiyang Xue ◽  
...  
Keyword(s):  
Diabetic Nephropathy ◽  
Interaction Network ◽  
Network Pharmacology ◽  
Active Components ◽  
Multiple Components ◽  
Uniprotkb Database ◽  
Synergistic Mechanism ◽  
Compound Database ◽  
Main Action ◽  
Herbal Medicinal

Gandi capsule, a traditional Chinese herbal medicinal formulation that consists of eight herbs, is used as a clinical therapy for diabetic nephropathy. To clarify the potential synergistic mechanism, this study adopted a network pharmacology strategy to screen the action targets that corresponded to the active components in the Gandi capsule. We first constructed a compound database of 315 components in the Gandi capsule and a target database of diabetic nephropathy, which included 155 target proteins. Six representative compounds were selected to dock with 99 proteins found in the UniProtKB database with their PDB code, and interaction networks between the active ingredients of the Gandi capsule and their targets were mapped out. Results revealed 47 proteins with a high affinity with at least one compound molecule in the Gandi capsule. The main action pathways closely related to the development of diabetic nephropathy were the TGF-β1, AMPK, insulin, TNF-α, and lipid metabolism pathways as per network pharmacology analysis. In the interaction network, ACC1, SOD2, COX2, PKC-B, IR, and ROCK1 proteins had the most frequent interactions with the six compounds. We performed visual molecular docking in silico and experimentally confirmed competitive component-protein binding by SPR and an enzyme activity test, which highlighted the relationships of wogonin to COX2 and SOD2, astragaloside IV to ACC1, and morroniside to ACC1. We concluded that the potential synergistic mechanism of the Gandi capsule resulted from high affinities with multiple proteins and intervention in multiple pathways in combination therapy of diabetic nephropathy.

scholarly journals Therapeutic Targets and Mechanism of Xingpi Jieyu Decoction in Depression: A Network Pharmacology Study

2021 ◽  
Vol 2021 ◽  
pp. 1-15
Author(s):  
Ze Chang ◽  
Li-Juan He ◽  
Dang-Feng Tian ◽  
Qiang Gao ◽  
Jing-Feng Ling ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Cellular Response ◽  
Adverse Reactions ◽  
Therapeutic Targets ◽  
Binding Energies ◽  
Network Pharmacology ◽  
Antidepressant Effect ◽  
Multiple Components ◽  
Treatment Of Depression

Background. Depression is a common mental disease that lacks effective therapeutic drugs with good curative effects and few adverse reactions. Traditional Chinese medicine (TCM) has the advantages of multiple components, multiple channels, and fewer adverse reactions in the treatment of depression. Although Xingpi Jieyu Decoction (XPJYD) demonstrates a good therapeutic effect on depression, the pharmacological mechanism underlying its antidepressant effect is still unclear. Methods. We used a network pharmacology strategy, including the construction and analysis of a complex drug-disease network, to explore the complex mechanism of XPJYD treatment of depression. In addition, molecular docking technology was used to preliminarily study the binding ability of the potential active components and core therapeutic targets of XPJYD. Results. The network pharmacology results showed 42 targets of XPJYD that are involved in depression. PPI network analysis demonstrated that the top 10 core targets were AKT1, VEGFA, MAPK8, FOS, ESR1, NR3C1, IL6, HIF1A, NOS3, and AR. The molecular docking results showed that the binding energies of beta sitosterol with AR, FOS, AKT1, VEGFA, NR3C1, and NOS3 were less than −7.0 kcal·mol−1, indicating a good docking effect. The GO enrichment analysis results showed that the XPJYD antidepression mechanism mainly involves the following biological processes such as apoptotic signaling pathway, cellular response to lipid, inflammatory response, and others. The KEGG analysis results indicated that XPJYD may regulate 13 pathways such as PI3K-Akt signaling pathway and estrogen signaling pathway in the treatment of depression. Conclusions. This study reflects the characteristics of the mechanism of action by which XPJYD treats depression, which includes multiple components, multiple targets, and multiple pathways, and provides a biological basis for further verification and a novel perspective for drug discovery in depression.

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